Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P0846316GX
EPA CompTox DTXSID9059599

Structure

InChI Key MBIJFIUDKPXMAV-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc2c1C(=O)c1c(cccc1[N+](=O)[O-])C2=O
InChI
InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H6N2O6
Molecular Weight 298.02
AlogP 2.28
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 2.0
Polar Surface Area 120.42
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 129-39-5
NORMAN SUSDAT
FDA SRS P0846316GX
PubChem 67210
ChemSpider 60547.0